Spectrum KO009294 for Thiamine

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
JZRWCGZRTZMZEH-UHFFFAOYSA-N
[C12H17N4OS]+
265.1117585840907
N=C1NC(=NC=C1C[N+]2=CSC(=C2C)CCO)C

Mass Spectral Metadata

NameValue
KO009294
2011.05.10 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID T056
265.11231
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS2
0.6
LC/MSD Trap Control and Data Analysis
positive
1.030383480757017
0.24966075359471468
265
[M+H]+
4225.39088336111 ppm
-1.1197285840906943 Da